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An interacting quantum atom study of model S(N)2 reactions (X(–)···CH(3)X, X = F, Cl, Br, and I)
The quantum chemical topology method has been used to analyze the energetic profiles in the X(–) + CH(3)X → XCH(3) + X(–)S(N)2 reactions, with X = F, Cl, Br, and I. The evolution of the electron density properties at the BCPs along the reaction coordinate has been analysed. The interacting quantum a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5836863/ https://www.ncbi.nlm.nih.gov/pubmed/29125196 http://dx.doi.org/10.1002/jcc.25098 |